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Pd4Pt7

Alexandria ALEX

Alex-ID: agm031229162 · Space group: C2/m (#12)

Basic Information

Formula
Pd4Pt7
Alex-ID
agm031229162
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.64
ų
Cell a
7.3993
Å
Cell b
7.3993
Å
Cell c
6.2731
Å
α angle
75.12
°
β angle
75.12
°
γ angle
31.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt7
Pd
4.00 · 36.4%
Pt
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-63.3880
eV
Raw total energy
-63.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
25.1523
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B7_361_spg12

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-10-01 20:00:30.524918

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031229162).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm031229162
data_agm031229162
_cell_length_a     7.39927
_cell_length_b     7.39927
_cell_length_c     6.27313
_cell_angle_alpha  75.12236
_cell_angle_beta   75.12236
_cell_angle_gamma  31.03012
_cell_volume       170.64289
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pd1 Pd 0.68128 0.68128 0.09100 1.00000
  Pd2 Pd 0.95441 0.95441 0.72638 1.00000
  Pd3 Pd 0.31872 0.31872 0.90900 1.00000
  Pd4 Pd 0.04559 0.04559 0.27362 1.00000
  Pt1 Pt 0.22797 0.22797 0.36221 1.00000
  Pt2 Pt 0.77203 0.77203 0.63779 1.00000
  Pt3 Pt 0.13636 0.13636 0.81779 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.86364 0.86364 0.18221 1.00000
  Pt6 Pt 0.59088 0.59088 0.54536 1.00000
  Pt7 Pt 0.40912 0.40912 0.45464 1.00000
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